2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

C12H23N3O3S — CID 81038478

IUPAC2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-14-4-6-15(7-5-14)12(16)10-13-9-11-3-2-8-19(11,17)18/h11,13H,2-10H2,1H3
InChIKeyNMWQNXQEYHISFQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP-1.07
Rot. Bonds4

About 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone

2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81038478) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81038478
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H23N3O3S/c1-14-4-6-15(7-5-14)12(16)10-13-9-11-3-2-8-19(11,17)18/h11,13H,2-10H2,1H3
InChIKeyNMWQNXQEYHISFQ-UHFFFAOYSA-N
XLogP-1.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038397
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
2-[(4-ethylcyclohexyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60973098
2-[(2-methylcyclohexyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 55013400
2-[(3-hydroxycyclopentyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 106129832
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
2-(2-bicyclo[2.2.1]heptanylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 63681966
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
2-[(2-cyclopropyl-2-hydroxyethyl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 63298948
1-(4-methyl-1,4-diazepan-1-yl)-2-[[1-(1-methylpiperidin-4-yl)piperidin-3-yl]methylamino]ethanone
CID 142205067
1-(4-acetyl-1,4-diazepan-1-yl)-2-(cyclopropylmethylamino)ethanone;hydrochloride
CID 119399355
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone (CID 81038478) is 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNCC2CCCS2(=O)=O)CC1.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NMWQNXQEYHISFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-14-4-6-15(7-5-14)12(16)10-13-9-11-3-2-8-19(11,17)18/h11,13H,2-10H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 289.40 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81038478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).